[(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate

C19H26O8S — CID 135050552

IUPAC[(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate
SMILESCC1(C)OCC(C2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)Cc2ccccc2)O1
InChIInChI=1S/C19H26O8S/c1-18(2)22-10-13(24-18)14-15(16-17(23-14)26-19(3,4)25-16)27-28(20,21)11-12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3/t13?,14?,15-,16-,17-/m1/s1
InChIKeyYYLZSSDYLAPVTC-SWHNLWLKSA-N
MW414.48 g/mol
LogP1.93
Rot. Bonds5

About [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate

[(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate (PubChem CID 135050552) has the molecular formula C19H26O8S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate
PubChem CID135050552
Molecular FormulaC19H26O8S
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name[(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate
SMILESCC1(C)OCC(C2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)Cc2ccccc2)O1
InChIInChI=1S/C19H26O8S/c1-18(2)22-10-13(24-18)14-15(16-17(23-14)26-19(3,4)25-16)27-28(20,21)11-12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3/t13?,14?,15-,16-,17-/m1/s1
InChIKeyYYLZSSDYLAPVTC-SWHNLWLKSA-N
XLogP1.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
[2,2-Dimethyl-5-(2-sulfinyl-1,3-dithiolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 261143
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 23235486
1,2:5,6-Di-o-isopropylidene-3-o-tosyl-alpha-d-glucofuranose
CID 11058757
1,2:5,6-Di-O-isopropylidene-3-O-p-toluenesulfonyl-|A-D-allofuranose
CID 21829460
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 3246050
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-2,4,6-trimethylbenzenesulfinate
CID 9572384
[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (R)-4-(trifluoromethyl)benzenesulfinate
CID 138563740

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate?
The IUPAC name of [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate (CID 135050552) is [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate.
What is the SMILES notation for [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate?
The canonical SMILES for [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate is CC1(C)OCC(C2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)Cc2ccccc2)O1.
What is the InChIKey of [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate?
The InChIKey is YYLZSSDYLAPVTC-SWHNLWLKSA-N. The full InChI is InChI=1S/C19H26O8S/c1-18(2)22-10-13(24-18)14-15(16-17(23-14)26-19(3,4)25-16)27-28(20,21)11-12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3/t13?,14?,15-,16-,17-/m1/s1.
What are the key properties of [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate?
[(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate has a molecular weight of 414.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate is sourced from PubChem (CID 135050552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).